CID 15958556

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-2-methylbutyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-3-(4-aminophenyl)propanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C53H77N7O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C53H77N7O9/c1-4-36(2)47(51(66)57-42(49(55)64)33-38-23-17-15-18-24-38)60-52(67)48(37(3)61)59-46(63)28-22-14-12-10-8-6-5-7-9-11-13-21-27-45(62)56-43(34-40-29-31-41(54)32-30-40)50(65)58-44(53(68)69)35-39-25-19-16-20-26-39/h15-20,23-26,29-32,36-37,42-44,47-48,61H,4-14,21-22,27-28,33-35,54H2,1-3H3,(H2,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)/t36-,37?,42-,43-,44-,47-,48-/m0/s1
InChIKey
SMAYPORYBWETIJ-WGMFZMFWSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

955.57825 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.58553 309.3
[M+Na]+ 978.56747 310.0
[M-H]- 954.57097 315.6
[M+NH4]+ 973.61207 312.9
[M+K]+ 994.54141 303.1
[M+H-H2O]+ 938.57551 284.4
[M+HCOO]- 1000.5765 312.5
[M+CH3COO]- 1014.5921 339.1
[M+Na-2H]- 976.55292 348.8
[M]+ 955.57770 355.1
[M]- 955.57880 355.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.